CID 11755199

Tetrapetalone c

Structural Information

Molecular Formula
C26H33NO8
SMILES
CC[C@@]12C=C([C@@H]3[C@H]([C@@H](C4=CC(=O)C=C([C@]34O)N1C(=O)[C@](C2=O)(C)O)O[C@H]5CC[C@H]([C@H](O5)C)O)C)C
InChI
InChI=1S/C26H33NO8/c1-6-25-11-12(2)20-13(3)21(35-19-8-7-17(29)14(4)34-19)16-9-15(28)10-18(26(16,20)33)27(25)23(31)24(5,32)22(25)30/h9-11,13-14,17,19-21,29,32-33H,6-8H2,1-5H3/t13-,14-,17-,19+,20-,21+,24-,25+,26+/m1/s1
InChIKey
YPOBBZYXYSNZKF-KAWSAFBHSA-N
Compound name
(4R,6S,9S,10R,11S,16S)-6-ethyl-4,16-dihydroxy-11-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),7,12-triene-3,5,14-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

487.2206 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.22788 212.7
[M+Na]+ 510.20982 220.5
[M-H]- 486.21332 218.5
[M+NH4]+ 505.25442 227.9
[M+K]+ 526.18376 218.8
[M+H-H2O]+ 470.21786 208.8
[M+HCOO]- 532.21880 217.8
[M+CH3COO]- 546.23445 237.9
[M+Na-2H]- 508.19527 209.9
[M]+ 487.22005 213.5
[M]- 487.22115 213.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.